A Time-Dependent Random State Approach for Large-Scale Density Functional Calculations  

作　　者：周巍青 袁声军 Weiqing Zhou;Shengjun Yuan(Key Laboratory of Artificial Micro-and Nano-structures of Ministry of Education and School of Physics and Technology,Wuhan University,Wuhan 430072,China)

机构地区：[1]Key Laboratory of Artificial Micro-and Nano-structures of Ministry of Education and School of Physics and Technology,Wuhan University,Wuhan 430072,China

出　　处：《Chinese Physics Letters》2023年第2期37-42,共6页中国物理快报（英文版）

基　　金：supported by the National Nature Science Foundation of China(Grant No.11974263);the Supercomputing Center of Wuhan University。

摘　　要：We develop a self-consistent first-principle method based on the density functional theory.Physical quantities such as the density of states,Fermi energy and electron density are obtained using a time-dependent random state method without diagonalization.The numerical error for calculating either global or local variables always scales as1/√SN_(e)where N_(e)is the number of electrons and S is the number of random states,leading to a sublinear computational cost with the system size.In the limit of large systems,one random state could be enough to achieve reasonable accuracy.The accuracy and scaling properties of using the method are derived analytically and verified numerically in different condensed matter systems.Our time-dependent random state approach provides a powerful strategy for large-scale density functional calculations.

关 键 词：THEORY RANDOM QUANTITIES 

分 类 号：O469[理学—凝聚态物理]